3-{[4-(pyridin-2-yl)-1,3-thiazol-2-yl]carbamoyl}propanoic acid

• ChemBase ID: 121166
• Molecular Formular: C12H11N3O3S
• Molecular Mass: 277.29904
• Monoisotopic Mass: 277.05211223
• SMILES: n1c(NC(=O)CCC(=O)O)scc1c1ncccc1
• Canonical SMILES: O=C(Nc1scc(n1)c1ccccn1)CCC(=O)O
• InChI: InChI=1S/C12H11N3O3S/c16-10(4-5-11(17)18)15-12-14-9(7-19-12)8-3-1-2-6-13-8/h1-3,6-7H,4-5H2,(H,17,18)(H,14,15,16)
• InChIKey: TZVLHMYGMMUDQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(pyridin-2-yl)-1,3-thiazol-2-yl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[4-(pyridin-2-yl)-1,3-thiazol-2-yl]carbamoyl}propanoic acid
• Synonyms: 4-oxo-4-((4-(pyridin-2-yl)thiazol-2-yl)amino)butanoic acid

Database IDs

• PubChem SID: 162215519
• PubChem CID: 60180061

CALCULATED PROPERTIES

• Acid pKa: 4.0186934
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.08767366
• LogD (pH = 7.4): -1.5688449
• Log P: 1.5801153
• Molar Refractivity: 68.7313 cm^3
• Polarizability: 27.29983 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true